methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C11H19NO4 — CID 10489581

IUPACmethyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H](OC)[C@@H](C[C@@H]1O)N2C
InChIInChI=1S/C11H19NO4/c1-12-6-4-8(13)10(11(14)16-3)7(12)5-9(6)15-2/h6-10,13H,4-5H2,1-3H3/t6-,7-,8+,9+,10-/m1/s1
InChIKeyRRGBUVPFWKANDR-FHNUBNKASA-N
MW229.28 g/mol
LogP-0.37
Rot. Bonds2

About methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10489581) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10489581
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namemethyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H](OC)[C@@H](C[C@@H]1O)N2C
InChIInChI=1S/C11H19NO4/c1-12-6-4-8(13)10(11(14)16-3)7(12)5-9(6)15-2/h6-10,13H,4-5H2,1-3H3/t6-,7-,8+,9+,10-/m1/s1
InChIKeyRRGBUVPFWKANDR-FHNUBNKASA-N
XLogP-0.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11119313
methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 100975133
methyl (4R)-3-hydroxy-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 126703914
methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446780
trideuteriomethyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10631952
methyl 6-(methoxymethoxy)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446791
ethyl (1S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 161298426
CID 158851641
CID 158851641
methyl (1R,2R,3R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10573253
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10489581) is methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1[C@H]2C[C@H](OC)[C@@H](C[C@@H]1O)N2C.
What is the InChIKey of methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is RRGBUVPFWKANDR-FHNUBNKASA-N. The full InChI is InChI=1S/C11H19NO4/c1-12-6-4-8(13)10(11(14)16-3)7(12)5-9(6)15-2/h6-10,13H,4-5H2,1-3H3/t6-,7-,8+,9+,10-/m1/s1.
What are the key properties of methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 229.28 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10489581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).